GENERAL INFO

Title: 000271244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Br3N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -723.612659278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3166 -2.6824 -0.0013 5.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3005 -138.0681 -142.5427 -11.5755 -0.0021 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -723.612658638 Eh
Zero-point correction 0.170691 Eh
Thermal correction to Energy 0.187419 Eh
Thermal correction to Enthalpy 0.188364 Eh
Thermal correction to Gibbs Free Energy 0.123663 Eh
Sum of electronic and zero-point Energies -723.441967 Eh
Sum of electronic and thermal Energies -723.425239 Eh
Sum of electronic and thermal Enthalpies -723.424295 Eh
Sum of electronic and thermal Free Energies -723.488996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2384 -2.8319 0.0012 5.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7073 -139.4940 -142.5429 12.4996 -0.0030 0.0027

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